Running Job 1 of 1 h2_2.60.inp qchem h2_2.60.inp_48307.0 /mnt/beegfs/tmpdir/qchem48307/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.60.inp_48307.0 /mnt/beegfs/tmpdir/qchem48307/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Fri Jan 22 16:44:28 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48307// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS $end $molecule 0 3 H 0 0 0 H 0 0 2.60 $end $rem JOBTYPE = sp METHOD = HF BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.3000000000 2 H 0.0000000000 0.0000000000 1.3000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.20352970 hartrees There are 2 alpha and 0 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 2.600000 A cutoff of 1.0D-12 yielded 207 shell pairs There are 2646 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000036 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1423080557 8.04e-04 2 25.0993514070 2.04e-01 3 25.0382021595 2.04e-01 4 25.0427528092 2.04e-01 5 25.0306532305 2.04e-01 6 25.0302700117 2.04e-01 7 25.0344427335 2.04e-01 8 25.0329736292 2.04e-01 9 25.0237400939 2.04e-01 10 25.0527051954 2.04e-01 11 25.0616940507 2.04e-01 12 25.0651366879 2.04e-01 13 25.1570651984 2.04e-01 14 25.1752089651 2.04e-01 15 25.2773955137 2.04e-01 16 25.3131947703 2.04e-01 17 -0.9752296175 2.63e-03 18 -0.9972461268 3.61e-04 19 -0.9979172982 5.87e-05 20 -0.9979385343 7.93e-06 21 -0.9979390094 5.61e-07 22 -0.9979390112 4.94e-08 23 -0.9979390112 1.04e-08 24 -0.9979390112 1.55e-09 25 -0.9979390112 5.18e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.20s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9979390112 Total energy in the final basis set = -0.9979390112 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.097969 0.008360 2 0 20 0.007052 0.000782 3 1 19 0.000307 0.000039 4 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1349 Total energy for state 1: -1.00289678 au : 0.0004 S( 1) --> S( 2) amplitude = 0.5335 alpha S( 1) --> V( 2) amplitude = 0.2901 alpha S( 2) --> S( 1) amplitude = 0.7190 alpha S( 2) --> V( 1) amplitude = -0.3072 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99793901 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6368 alpha S( 1) --> V( 1) amplitude = -0.2861 alpha S( 2) --> S( 2) amplitude = 0.6235 alpha S( 2) --> V( 2) amplitude = 0.3238 alpha Excited state 3: excitation energy (eV) = 9.4934 Total energy for state 3: -0.64906197 au : 0.2047 S( 1) --> S( 1) amplitude = 0.7169 alpha S( 1) --> V( 3) amplitude = 0.1874 alpha S( 2) --> S( 2) amplitude = -0.6621 alpha Excited state 4: excitation energy (eV) = 9.6481 Total energy for state 4: -0.64337613 au : 0.2468 S( 1) --> S( 2) amplitude = 0.6768 alpha S( 1) --> V( 2) amplitude = 0.1984 alpha S( 2) --> S( 1) amplitude = -0.6655 alpha S( 2) --> V( 3) amplitude = -0.2028 alpha Excited state 5: excitation energy (eV) = 12.8365 Total energy for state 5: -0.52620736 au : 1.0000 S( 1) --> S( 1) amplitude = -0.2650 alpha S( 1) --> V( 1) amplitude = -0.5717 alpha S( 2) --> S( 2) amplitude = -0.3616 alpha S( 2) --> V( 2) amplitude = 0.6645 alpha Excited state 6: excitation energy (eV) = 12.9015 Total energy for state 6: -0.52381924 au : 0.9643 S( 1) --> S( 2) amplitude = 0.4347 alpha S( 1) --> V( 2) amplitude = -0.4913 alpha S( 2) --> S( 1) amplitude = 0.1896 alpha S( 2) --> V( 1) amplitude = 0.7051 alpha Excited state 7: excitation energy (eV) = 15.9807 Total energy for state 7: -0.41065899 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5331 alpha S( 2) --> V( 5) amplitude = 0.8418 alpha Excited state 8: excitation energy (eV) = 15.9807 Total energy for state 8: -0.41065899 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5331 alpha S( 2) --> V( 4) amplitude = 0.8418 alpha Excited state 9: excitation energy (eV) = 16.2483 Total energy for state 9: -0.40082517 au : 0.9237 S( 1) --> S( 2) amplitude = 0.2331 alpha S( 1) --> V( 8) amplitude = -0.2945 alpha S( 2) --> V( 3) amplitude = 0.9197 alpha Excited state 10: excitation energy (eV) = 16.2952 Total energy for state 10: -0.39910243 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7412 alpha S( 2) --> V( 7) amplitude = 0.6656 alpha Excited state 11: excitation energy (eV) = 16.2952 Total energy for state 11: -0.39910243 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7412 alpha S( 2) --> V( 6) amplitude = 0.6656 alpha Excited state 12: excitation energy (eV) = 17.0939 Total energy for state 12: -0.36975049 au : 0.9442 S( 1) --> V( 3) amplitude = 0.9043 alpha S( 2) --> S( 2) amplitude = 0.1972 alpha S( 2) --> V( 8) amplitude = -0.3597 alpha Excited state 13: excitation energy (eV) = 18.4685 Total energy for state 13: -0.31923521 au : 0.8707 S( 1) --> V( 1) amplitude = 0.7581 alpha S( 2) --> V( 2) amplitude = 0.6451 alpha Excited state 14: excitation energy (eV) = 18.5686 Total energy for state 14: -0.31555561 au : 0.8843 S( 1) --> V( 2) amplitude = 0.7765 alpha S( 2) --> V( 1) amplitude = 0.6136 alpha Excited state 15: excitation energy (eV) = 23.2049 Total energy for state 15: -0.14517349 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6691 alpha S( 2) --> V( 7) amplitude = 0.7427 alpha Excited state 16: excitation energy (eV) = 23.2049 Total energy for state 16: -0.14517349 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6691 alpha S( 2) --> V( 6) amplitude = 0.7427 alpha Excited state 17: excitation energy (eV) = 23.5852 Total energy for state 17: -0.13119912 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8427 alpha S( 2) --> V( 5) amplitude = -0.5370 alpha Excited state 18: excitation energy (eV) = 23.5852 Total energy for state 18: -0.13119912 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8427 alpha S( 2) --> V( 4) amplitude = -0.5370 alpha Excited state 19: excitation energy (eV) = 25.8885 Total energy for state 19: -0.04655574 au : 0.9935 S( 1) --> V( 3) amplitude = 0.3612 alpha S( 2) --> V( 8) amplitude = 0.9180 alpha Excited state 20: excitation energy (eV) = 26.9457 Total energy for state 20: -0.00770142 au : 0.9937 S( 1) --> V( 8) amplitude = 0.9392 alpha S( 2) --> V( 3) amplitude = 0.2937 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.01s System time 0.00s Wall time 1.26s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5237 -0.4770 -- Virtual -- 0.2438 0.2588 0.3991 0.4425 0.4425 0.5160 0.5160 0.6982 1.0758 1.1717 1.7904 1.7904 1.8372 1.8529 1.8529 1.8668 2.0428 2.0520 2.0520 2.0665 2.0665 2.0706 2.0706 2.1086 2.1086 2.3973 3.0678 3.0931 4.4154 4.4154 4.4582 4.4582 4.5175 4.5440 6.0559 6.0559 6.0560 6.0560 6.0561 6.0561 6.0561 6.0561 6.0563 6.0563 6.0573 6.0573 6.0627 6.0796 8.0822 8.1075 8.1075 8.1212 8.1212 8.1238 8.1238 8.1423 8.1423 8.2788 9.6395 9.6571 9.6957 9.6957 9.7140 9.7140 9.7575 9.7635 22.5299 22.5858 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H -0.000000 1.000000 2 H 0.000000 1.000000 -------------------------------------------------------- Sum of atomic charges = -0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -2.6591 XY -0.0000 YY -2.6591 XZ -0.0000 YZ 0.0000 ZZ -2.8557 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY 0.0000 XYY -0.0000 YYY 0.0000 XXZ 0.0000 XYZ -0.0000 YYZ 0.0000 XZZ -0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.2826 XXXY -0.0000 XXYY -1.0942 XYYY -0.0000 YYYY -3.2826 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -5.7002 XYZZ -0.0000 YYZZ -5.7002 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.3161 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:322021FriJan2216:44:322021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.6\\HF=-0.997939011\\@ Total job time: 3.83s(wall), 3.34s(cpu) Fri Jan 22 16:44:32 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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